CAS 12148-49-1 DICHLOROBIS(INDENYL)ZIRCONIUM(IV) molecular structure

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CAS RN: 12148-49-1

DICHLOROBIS(INDENYL)ZIRCONIUM(IV)

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Product code: starshine_CAS12148-49-1
Purity/Analytical Methods: >99.0%

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12148-49-1 / dichlorozirconium(2+);bis(1H-inden-1-ide)

Standard CAS: 12148-49-1 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

12148-49-1

Multi CAS

Molecular Formula

C18H14Cl2Zr

Molecular Weight

392.400000

Exact Mass

389.951955

SMILES

[CH-]1C=CC2=CC=CC=C21.[CH-]1C=CC2=CC=CC=C21.Cl[Zr+2]Cl

InChI

InChI=1S/2C9H7.2ClH.Zr/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2

InChIKey

OLWNTZDHHWRPPI-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

H-bond acceptors

Molar refractivity

90.79

TPSA

0.0000

LogP / Solubility

WLOGP

6.49

MLOGP

5.74

XLogP3

6.49

Consensus LogP

6.24

Log S (ESOL)

-7

Class (ESOL)

Insoluble

Log S (Ali)

-7.47

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.6

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-0.5

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

Safety & Transport

Pictogram(s)

Flammable Corrosive Irritant Environmental Hazard

Signal

Danger

GHS Hazard Statements

H261 (66.7%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases] H314 (68.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (29.8%): May cause an allergic skin reaction [Warning Sensitization, Skin] H400 (29.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (29.8%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P231+P232, P260, P261, P264, P272, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P370+P378, P391, P402+P404, P405, and P501